Exchange and correlation interplay in density functional theory under test: the relative stability of C3H isomers

2002 ◽  
Vol 35 (17) ◽  
pp. 3689-3699 ◽  
Author(s):  
J C Sancho-Garc a ◽  
A J P rez-Jim nez
Keyword(s):  
Density Functional Theory ◽  
Relative Stability ◽  
Density Functional ◽  
Functional Theory ◽  
Exchange And Correlation

scholarly journals Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

2020 ◽  
Vol 153 (7) ◽  
pp. 074114
Author(s):  
Aaron D. Kaplan ◽  
Biswajit Santra ◽  
Puskar Bhattarai ◽  
Kamal Wagle ◽  
Shah Tanvir ur Rahman Chowdhury ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Atomic Ions ◽  
Exchange And Correlation

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

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